April 19, 2022
@
9:00 am
–
April 21, 2022
@
5:00 pm CEST
Budapest
University of Technology and Economics
Furukawa Electric Institute of Technology
The first Catchy School will be held at Budapest University and at Furukawa Electric Institute of Technology Ltd. (FETI) in Budapest
S&T training (Days 1 & 2)
Introduction to computational chemistry and its applications to cluster-based CO2 conversion catalysis will be held at BME. A Poster session is scheduled at the end of Day 2.
Practical and Skills training (Day 3)
The practical training, techno-economical aspects of CO2 capture and utilization (CCU), intellectual property training will be hold in FETI.
A limited number of free spots are available for master/PhD students.
No registration fee applies but registration is mandatory.
Please register below before April 5th. Accepted students will be notified by e-mail
Introduction to Computational Chemistry AbstractNowadays computational chemistry is an invaluable tool to explore the structure and reactivity at atomic level. In the theory session we introduce the basic concepts, including the potential energy surface, (harmonic) vibrational analysis, reaction paths, and also the background for the selection of the suitable computational methods. These will provide the necessary background to understand and use the computational results. In the practical session the participants will have the opportunity to explore the various aspects of carbon-dioxide activation using computations and discuss their results within the group.
Tibor Höltzl University of Budapest, Furukawa EIT, Ltd
Coffee / Tea Break
11:15 – 13:00
Theoretical characterization of transition metal-CO2 complexes AbstractTransition metal-mediated homogeneous catalysis is certainly one way for the transformation of carbon dioxide into useful chemical products. Understanding the nature of the metal-substrate interaction is a crucial step for the design of efficient catalysts. In this lecture, electronic structure of metal-carbon dioxide complexes will be discussed including a short introduction into some popular ES methods, such as NBO, DAFH, EDA-NOCV, and QTAIM, as well as the aspects governing the internal structure of the carbon dioxide as ligand.
Are Experiments Superior over Models? Abstract“Chemistry - an experimental science”. Certainly, the title of George C Pimentel’s book from 1963 is widely acknowledged throughout. Although the term “theoretical chemistry” is now well established, its importance within the chemical science is significantly less than the importance of “theoretical physics” within the field of physical science. Clearly, the theoretical description of chemical phenomena is often less exact than in physics, and many chemists consider experimental results superior over theoretical predictions. In this presentation a few historical examples will be given showing that this is an oversimplification, and predictions from even from simple models may lead to reconsider previous results obtained from experiments.
László Nyulászi University of Budapest
15:15 – 15:45
Multiphase kinetic modelling of heterogenous catalytic reactions in fixed bed, flow-through reactor systems AbstractEfficient design of heterogeneous catalytic processes is possible by understanding the mechanism and the kinetics of the underlying chemical transformations. Such insight can be gained from detailed reaction-transport-sorption models that are developed in the light of experimental data.
Tibor Nagy Research Center of Natural Sciences, Budapest
Coffee / Tea Break
16:15 – 17:15
Women in science, technology, engineering and mathematics (STEM) AbstractWhile half of the world’s population is female, women hardly make up more than of the workforce in science, technology, engineering and mathematics (STEM). In elementary, middle, and high school, girls and boys take math and science courses in roughly equal numbers. By university graduation, men outnumber women in nearly every field of STEM. Their representation declines further in the transition to the workplace. And the cherry on the top of the cake: out of the 975 Nobel laureates only 58 are female. We’ll try to tackle around how our contemporary female fellow-scientists made their achievements happen and how the society could contribute to encourage more women to take the challenge.
Veronika Paksi TK SZI, Institute for Sociology, Budapest
17:30 – 18:00
Innovation management in practice: Mcule.com ltd, a successful example AbstractThe presentation will briefly overview the most important principles of innovation management focusing on commercial exploitation of R&D results. The presentation will provide practical pieces of advice. The story of Mcule.com ltd will be presented from few workers to its international market presence.
Budapest University, CH Building, Room201Main entranceSecond floor
09:00 – 10:45
Introduction to Computational Chemistry II AbstractNowadays computational chemistry is an invaluable tool to explore the structure and reactivity at atomic level. In the theory session we introduce the basic concepts, including the potential energy surface, (harmonic) vibrational analysis, reaction paths, and also the background for the selection of the suitable computational methods. These will provide the necessary background to understand and use the computational results. In the practical session the participants will have the opportunity to explore the various aspects of carbon-dioxide activation using computations and discuss their results within the group.
Tibor Höltzl University of Budapest, Furukawa EIT, Ltd
Coffee / Tea Break
11:15 – 13:00
Introduction to Machine Learning Interatomic Potentials AbstractQuantum Chemistry methods can provide highly accurate results on a variety of interesting chemical systems, but their application is limited by their high computational cost. In my talk I will introduce Machine Learning Interatomic Potentials, a tool that speeds up quantum chemistry by a factor of a million whilst maintaining its accuracy. I will present the basic principles used to designing these Machine Learning models and will show a number of applications from materials science to reactive chemistry.
Dávid P. Kovács University of Cambridge, UK
Lunch
14:00 – 15:55
Theoretical modelling of CO2 (electro)reduction catalysis AbstractWe will start with heterogeneous catalysis of CO2 reduction, focusing on Ni and Ni-Cu subnanometer supported clusters to catalogue and provide a basis to search and rational design of novel catalysts. For electrocatalysis, we will consider the problem of electrode bias, illustrate possible reaction mechanisms of CO2RR on copper surfaces, and how to monitor/support these mechanisms via operando theoretical spectroscopy.
Atomistic Simulations of the Thermocatalytic Conversion of CO2AbstractThe talk will cover the simulation of heterogeneous catalysts using the CO2 hydrogenation to methanol and the dry reforming of methane as examples. It will illustrate the following theoretical techniques: periodic DFT calculations, ab initio atomistic thermodynamics, reactivity, kinetic modeling, and ab initio molecular dynamics. The presented catalysts will range from pure Cu, Ru, CuGa, and CuZn facets, to supported metal (Cu and Ni) nanoparticles on ZrO2 and g-Al2O3 and single Cu atoms on MXenes. The lecture will also show specifics for CO2 conversion, thermodynamic boundary conditions of CO2 hydrogenation, the competitive reverse-water gas shift reaction, common postulated intermediates, and active site assignment in agreement with the experiment.
The Semilab Story – From Lab to Fab AbstractSemilab is a Hungarian-owned, Budapest-based high-tech company whose story started in an academic research laboratory. Now Semilab develops, manufactures, and supports its pioneering solutions on three continents with its 1,200 employees. Semilab is a strategic and innovative partner for the world's largest microelectronics, display and solar panel producing companies. Our physicists, along with their chemical-, mechanical-, electrical and software development engineer colleagues carry out their research and development work in exceptionally highly equipped laboratories. Semilab is contributing to the development of the electronics industry, including the most modern and high-tech vehicles, as well as mobile and other smart devices.
Orsolya Kéri
18:00 – 19:00
Poster session (Coffee / Drinks)Posters can be displayed during the morning coffee breakYour poster can be printed in Budapest, please inform Renata or Barbara before April 13th
April 21 (Day 3)
Furukawa Electric Institute of Technology Ltd – FETI Please sign the NDAAll visitors to FETI must sign the NDA provided below, No photo on the site, Meeting point in Blaha Luiza Square in front of Fresh Corner Cafe at 8.15 on Thursday morning.
Practical session:Learn from practice Please bring your laptopA laptop can be provided to you for the meeting upon request to Renata before April 13th
Coffee / Tea Break
11:15 – 13:00
Practical session:Learn from practice Please bring your laptopA laptop can be provided to you for the meeting upon request to Renata before April 13th
Lunch
14:00 – 15:45
CO2 Capture and Utilization (CCU) Matters: Positioning in the Sustainable Transition Landscape AbstractThe IPCC scenario states that CO2 emissions from fossil fuels and industry should be reduced, while negative CO2 emissions are gradually introduced after 2030, to achieve net-zero emission in 2070. For this, the IEA elaborated the sustainable development scenario, describing the contribution of different strategies in the energy sector and industry. Next to an enhanced technology performance and renewables-based industry and energy production, the application of renewable electricity as primary energy source will be important. This will be a scarce energy source in the future, and not able to serve locally all sustainable strategies like electrification, H2 production, CO2 capture and utilization/storage. This presentation will deal with the main criteria and other factors to prioritize these strategies within different sectors and elucidate the role and impact of CCU applications.
Introduction to intellectual property AbstractBasic introduction into intellectual property will be presented: overview of intellectual property, what are patents, what are the trade secrets and what are their purposes? Online lecture
Edward Charbonneau OFS Fitel LLC, USA
End of First Catchy School
19:00- 22:00
Dinner Vén Hajó restaurant boat on the Danube AddressBudapest, Vigadó 2-es ponton, 1052 Hungary
For incoming visitors in Hungary please check last regulation updates here.
Travel Guide to Budapest
By Train
Budapest has excellent international rail connections. There are a dozen direct trains each day from Vienna, seven from Prague, five from Munich, two from Zurich and one from Hamburg, Berlin and Dresden.
By Plane
Budapest Ferenc Liszt International Airport (BUD), commonly known as Ferihegy, is the main international airport serving Budapest. BUD is located 16 km (10 miles) southeast of Budapest city centre. It is a hub for Smartwings Hungary, Wizz Air and Ryanair.
Airport to city center
Fotaxi is the official taxi service of Budapest airport. Their booths are located at the exits from terminals 2A and 2B. All cars have POS devices which means that they accept credit cards. Taxis from the airport work for fixed transport prices in the range of 25 EUR. Another option is the Airport Shuttle Minibus, that takes you to your destination conveniently for a somewhat cheaper, fixed price. Follow the signs at the airport to their office to buy a ticket. You can also consider taking a Bolt ride (check Bolt app) and share the ride with other colleagues.
Public transport provides easy access to the city center from Budapest Airport. The bus stops are located on the arrivals level, between the two terminals.
There are 2 lines connecting the airport and the center of Budapest: 100E and 200E. There are also night buses which you can combine in order to get to the city center. 100E is a direct bus line connecting the airport from the Terminal 2 and Deak Ferenc Square in the city center. The bus operates in both directions every 20 minutes from 05:00 to 01:20 (from the airport) and 03:40 to 00:40 (from the center). The ticket costs 900 HUF (2.70 euro) and the journey lasts around 45 minutes.
In Budapest
BME is located at the hearth of Budapest on the Danube river side and can be reached conveniently using public transport, including the Metro Line 4. The closest stop for the university is “Szent Gellért tér – Műegyetem” for all types of public transport
FETI is located 8 km east from Budapest center. Take the bus 7,7E,8, 8E, 133E from Blaha Lujza Square, direction Újpalota. Go out at Molnár Viktor utca. Stay on the same bus stop and take the 277, direction Örs vezér tere M+H and stop at Késmárk utca 11. Meeting point in Blaha Luiza Squarein front of Fresh Corner Café at 8.15 on Thursday morning.
Public Transport
You need to have a valid ticket or season ticket with you. Tickets are valid for ONE ride on ONE bus or tram line you may change only between metro lines. Tickets are available all around the city at metro stations, tram stations, or street kiosks. Also, you can buy tickets on your phone by downloading the Mobiljegy app. You can use the same type of ticket for all forms of public transport, but you need to validate a new ticket for each journey. Additionally, single tickets are available from the driver on board the bus with an extra charge of fee. There are also convenient Travelcards valid for 1, 2, 3 or 7 days.
Public transport data are integrated into Google Maps, where you can plan your routes in the city. Metro services run from 4:30 until 23:30.
Travel with BudapestGO
For a convenient use of public transport in Budapest:
